ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H31N3O8S — CID 21207970

About ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207970) has the molecular formula C35H31N3O8S and a molecular weight of 653.71 g/mol. Its IUPAC name is ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207970
• Molecular Formula: C35H31N3O8S
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.18
• IUPAC Name: ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c2=O)=N1
• InChI: InChI=1S/C35H31N3O8S/c1-5-9-25-31(34(40)45-6-2)32(30-23-11-8-7-10-20(23)12-16-27(30)43-3)37-33(39)29(47-35(37)36-25)19-22-14-17-26(46-22)24-15-13-21(38(41)42)18-28(24)44-4/h7-8,10-19,32H,5-6,9H2,1-4H3/b29-19-
• InChIKey: DPKAVMULFDZZRX-CEUNXORHSA-N
• XLogP: 5.92
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207970) is ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c2=O)=N1.

What is the InChIKey of ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DPKAVMULFDZZRX-CEUNXORHSA-N. The full InChI is InChI=1S/C35H31N3O8S/c1-5-9-25-31(34(40)45-6-2)32(30-23-11-8-7-10-20(23)12-16-27(30)43-3)37-33(39)29(47-35(37)36-25)19-22-14-17-26(46-22)24-15-13-21(38(41)42)18-28(24)44-4/h7-8,10-19,32H,5-6,9H2,1-4H3/b29-19-.

What are the key properties of ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 653.71 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).